REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVRTRKGRRI RIXP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 V N 2.918 122.832 119.914 -0.000 0.000 2.443 2 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 2 V C -1.467 174.627 176.094 -0.000 0.000 1.021 2 V CA -1.536 60.764 62.300 -0.000 0.000 0.848 2 V CB 1.794 33.617 31.823 -0.000 0.000 0.998 2 V HN 0.400 8.590 8.190 -0.000 0.000 0.424 3 R N 7.738 128.238 120.500 -0.000 0.000 2.885 3 R HA 0.499 4.839 4.340 -0.000 0.000 0.260 3 R C -2.244 174.056 176.300 -0.000 0.000 1.107 3 R CA -2.519 53.581 56.100 -0.000 0.000 0.978 3 R CB 3.389 33.688 30.300 -0.000 0.000 1.227 3 R HN 0.948 9.218 8.270 -0.000 0.000 0.473 4 T N 0.361 114.915 114.554 -0.000 0.000 2.823 4 T HA 0.528 5.049 4.350 -0.000 -0.171 0.279 4 T C -0.839 173.861 174.700 -0.000 0.000 0.998 4 T CA -1.312 60.788 62.100 -0.000 0.000 0.994 4 T CB 1.450 70.318 68.868 -0.000 0.000 0.960 4 T HN 0.115 8.355 8.240 -0.000 0.000 0.448 5 R N 5.361 125.861 120.500 -0.000 0.000 2.562 5 R HA 0.328 4.668 4.340 -0.000 0.000 0.298 5 R C -0.599 175.701 176.300 -0.000 0.000 0.961 5 R CA -1.410 54.690 56.100 -0.000 0.000 0.881 5 R CB 2.359 32.659 30.300 -0.000 0.000 1.159 5 R HN 1.049 9.196 8.270 -0.000 0.123 0.450 6 K N 2.919 123.319 120.400 -0.000 0.000 2.948 6 K HA -0.386 3.934 4.320 -0.000 0.000 0.253 6 K C -0.558 176.042 176.600 -0.000 0.000 0.970 6 K CA 1.129 57.416 56.287 -0.000 0.000 0.716 6 K CB -2.105 30.395 32.500 -0.000 0.000 1.249 6 K HN 0.983 9.233 8.250 -0.000 0.000 0.483 7 G N -5.506 103.294 108.800 -0.000 0.000 2.284 7 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.247 7 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.247 7 G C -0.409 174.491 174.900 -0.000 0.000 1.012 7 G CA -0.255 44.845 45.100 -0.000 0.000 0.618 7 G HN -0.125 8.139 8.290 -0.000 0.026 0.521 8 R N 0.215 120.715 120.500 -0.000 0.000 2.577 8 R HA 0.027 4.367 4.340 -0.000 0.000 0.269 8 R C -0.978 175.322 176.300 -0.000 0.000 1.084 8 R CA -0.658 55.442 56.100 -0.000 0.000 1.163 8 R CB 1.116 31.416 30.300 -0.000 0.000 1.100 8 R HN 0.402 8.458 8.270 -0.000 0.214 0.547 9 R N 1.103 121.603 120.500 -0.000 0.000 2.221 9 R HA -0.020 4.320 4.340 -0.000 0.000 0.327 9 R C -0.847 175.453 176.300 -0.000 0.000 1.033 9 R CA -0.204 55.896 56.100 -0.000 0.000 0.887 9 R CB 0.208 30.508 30.300 -0.000 0.000 1.057 9 R HN 0.302 8.572 8.270 -0.000 0.000 0.455 10 I N 7.093 127.663 120.570 -0.000 0.000 2.406 10 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 10 I C -2.490 173.627 176.117 -0.000 0.000 0.999 10 I CA -1.653 59.647 61.300 -0.000 0.000 1.124 10 I CB 3.405 41.406 38.000 -0.000 0.000 1.289 10 I HN 1.047 9.150 8.210 -0.000 0.107 0.441 11 R N 7.144 127.644 120.500 -0.000 0.000 2.562 11 R HA 0.456 4.887 4.340 -0.000 -0.091 0.298 11 R C -1.250 175.050 176.300 -0.000 0.000 0.961 11 R CA -1.300 54.800 56.100 -0.000 0.000 0.881 11 R CB 2.514 32.814 30.300 -0.000 0.000 1.159 11 R HN 0.297 8.567 8.270 -0.000 0.000 0.450 14 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 14 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 14 P CB 0.000 31.700 31.700 -0.000 0.000 0.726